AMNOS

Abstract

Quantum computing, ultra-high density magnetic storage, and molecular electronics are some of most appealing and promising fields of novel and important technological breakthroughs. Single Molecule Magnets (SMM) can find important application in such relevant fields since in many of them the requirement of small magnetic ’units’ is mandatory. Nevertheless, to be technological appealing, they must be organized on solid surfaces or wired to metal electrodes in a controlled way. This represents the nowadays challenge and a key achievement is represented by the functionalization of the magnetic ’core’ of the SMM with appropriate chemical groups with the aim to preserve both the uncommon magnetic properties and to make it suitable for being attached to a surface.
SMM can be grafted on surfaces mainly through two different class depending on the type of interactions, i.e. covalent interaction through functionalized groups (bond formation) or direct π-π interaction (Van der Waals stacking); in addition, they can experience direct magnetic interaction in presence of a magnetic surface or their native magnetic properties can be preserved or even enhanced. Understanding and predicting, with the appropriate theoretical tools, how such molecular magnets arrange and organize themselves onto the surfaces, and how much their magnetic properties can be varied, is something that experimentalists are strongly asking in order to rationalize the new experimental data available through STM, XCMD, EPR, micro-EPR, etc.
We individuated two optimal SMM candidates, each representing one of the class of ystems described above; the Fe₄(C₁₁H₁₉O₂)₆[(OCH₂)₃C(CH₂)₉SCOCH₃]₂ grafted on Au(111) and the Co phthalocyanine molecule (CoC₃₂H₁₆N₈), adsorbed on Ni(100). The programs suited for handling such big systems are CP2k and Wien2k.